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COMGENEX-ZINC06873002

 MMsINC code: MMs01219789
Type: Neutral
Formula: C20H27ClN4O
SMILES:   Clc1cc(-n2nc(CCC)c(C(=O)N3CCN(CC3)C)c2CC)ccc1
InChI:   InChI=1/C20H27ClN4O/c1-4-7-17-19(20(26)24-12-10-23(3)11-13-24)18(5-2)25(22-17)16-9-6-8-15(21)14-16/h6,8-9,14H,4-5,7,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.916 g/mol  logS: -3.90549  SlogP: 3.42814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173694  Sterimol/B1: 2.31077  Sterimol/B2: 3.5577  Sterimol/B3: 5.28901
  Sterimol/B4: 10.1513  Sterimol/L: 15.082 
 
 Surface and Volume Properties
  Accessible surface: 641.811  Positive charged surface: 430.367  Negative charged surface: 211.445  Volume: 371.875
  Hydrophobic surface: 562.351  Hydrophilic surface: 79.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01219790
COMGENEX-ZINC06873002